General Information of the Compound
Compound ID
CP0479626
Compound Name
5-(benzhydrylsulfinylmethyl)-4-propan-2-ylthiadiazole
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Structure
Formula
C19H20N2OS2
Molecular Weight
356.516
Canonical SMILES
CC(C)c1nnsc1C[S+]([O-])C(c1ccccc1)c1ccccc1
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InChI
InChI=1S/C19H20N2OS2/c1-14(2)18-17(23-21-20-18)13-24(22)19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,19H,13H2,1-2H3
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InChIKey
OVBMSRHWMYFNGO-UHFFFAOYSA-N
Physicochemical Property
logP
4.6998
Rotatable Bonds
6
Heavy Atom Count
24
Polar Areas
48.84
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
24

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 137646579
ChEMBL ID
CHEMBL4085551
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00884, Sodium-dependent dopamine transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 69100 nM
   TI
   LI
   LO
   TS
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 30000 nM
   TI
   LI
   LO
   TS